CID 18668114

5-(methoxycarbonyl)pyrazine-2-carboxylic acid

Structural Information

Molecular Formula
C7H6N2O4
SMILES
COC(=O)C1=NC=C(N=C1)C(=O)O
InChI
InChI=1S/C7H6N2O4/c1-13-7(12)5-3-8-4(2-9-5)6(10)11/h2-3H,1H3,(H,10,11)
InChIKey
NHTJPSWLHXHXSA-UHFFFAOYSA-N
Compound name
5-methoxycarbonylpyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

182.03276 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.040036 133.7
[M+Na]+ 205.021978 142.4
[M-H]- 181.025484 133.8
[M+NH4]+ 200.066583 150.1
[M+K]+ 220.995918 141.7
[M+H-H2O]+ 165.030020 126.7
[M+HCOO]- 227.030961 154.1
[M+CH3COO]- 241.046611 176.8
[M+Na-2H]- 203.007426 139.5
[M]+ 182.03221142 135.4
[M]- 182.03330858 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe